Structure of PDB 7cnd Chain C Binding Site BS01

Receptor Information

>7cnd Chain C (length=995) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMEGILDFSNDLDIALLDQVVSTFYQGEGVQQKQAQEILTKFQDNPDAWE
KVDQILQFSTNPQSKFIALSILDKLITRKWKLLPNDHRIGIRNFVVGMII
SMCQDDEVFKTQKNLINKSDLTLVQILKQEWPQNWPEFIPELIGSSSSSV
NVCENNMIVLKLLSEEVFDFSAEQMTQAKALHLKNSMSKEFEQIFKLCFQ
VLEQGSSSSLIVATLESLLRYLHWIPYRYIYETNILELLSTKFMTSPDTR
AITLKCLTEVSNLKIPQDNDLIKRQTVLFFQNTLQQIATSVMPVTADLKA
TYANANGNDQSFLQDLAMFLTTYLARNRALLESDESLRELLLNAHQYLIQ
LSKIEERELFKTTLDYWHNLVADLFYEPLKKHIYEEICSQLRLVIIENMV
RPEEIQLYKSEREVLVYLTHLNVIDTEEIMISKLARQIDGSEWSWHNINT
LSWAIGSISGTMSEDTEKRFVVTVIKDLLGLTEQKRGKDNKAVVARDIMY
VVGEYPRFLKAHWNFLRTVILKLFEFMHETHEGVQDMACDTFIKIVQKCK
YHFVIQQPRESEPFIQTIIRDIQKTTADLQPQQVHTFYKACGIIISEERS
VAERNRLLSDLMQLPNMAWDTIVEQSTANPTLLLDSETVKIIANIIKTNV
AVCTSMGADFYPQLGHIYYNMLQLYRAVSSMISTQVAAEGLIATKTPKVR
GLRTIKKEILKLVETYISKARNLDDVVKVLVEPLLNAVLEDYMNNVPDAR
DAEVLNCMTTVVEKVGHMIPQGVILILQSVFECTLDMINKDFTEYPEHRV
EFYKLLKVINEKSFAAFLELPPAAFKLFVDAICWAFKHNNRDVEVNGLQI
ALDLVKNIERMGNVPFANEFHKNYFFIFVSETFFVLTDSDHKSGFSKQAL
LLMKLISLVYDNKISVPLYQEAEVPQGTSNQVYLSQYLANMLSNAFPHLT
SEQIASFLSALTKQCKDLVVFKGTLRDFLVQIKEVGGDPTDYLFA

Ligand information

Ligand ID

G6U

InChI

InChI=1S/C16H19F6NOS/c1-11(2)4-6-23-5-3-7-25(24)14-9-12(15(17,18)19)8-13(10-14)16(20,21)22/h3,7-11,23H,4-6H2,1-2H3/b7-3+/t25-/m0/s1

InChIKey

YYXWITVRPMLRKC-UDFXQGOISA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CCNC/C=C/S(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
CACTVS 3.385	CC(C)CCNCC=C[S](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
CACTVS 3.385	CC(C)CCNC/C=C/[S@](=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(C)CCNCC=CS(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

Formula

C16 H19 F6 N O S

Name

~{N}-[(~{E})-3-[3,5-bis(trifluoromethyl)phenyl]sulfinylprop-2-enyl]-3-methyl-butan-1-amine

ChEMBL

DrugBank

ZINC

PDB chain

7cnd Chain C Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7cnd Structure-Guided Design of the First Noncovalent Small-Molecule Inhibitor of CRM1.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	L536 K545 I555 F583
Binding residue (residue number reindexed from 1)	L479 K488 I498 F526
Annotation score	1

Enzymatic activity

Enzyme Commision number

Gene Ontology

	Molecular Function
GO:0005049	nuclear export signal receptor activity
GO:0005515	protein binding
GO:0017070	U6 snRNA binding
GO:0030619	U1 snRNA binding
GO:0030620	U2 snRNA binding
GO:0030621	U4 snRNA binding
GO:0030623	U5 snRNA binding
GO:0031267	small GTPase binding
GO:0061608	nuclear import signal receptor activity

	Biological Process
GO:0000055	ribosomal large subunit export from nucleus
GO:0000056	ribosomal small subunit export from nucleus
GO:0006406	mRNA export from nucleus
GO:0006409	tRNA export from nucleus
GO:0006611	protein export from nucleus
GO:0006886	intracellular protein transport
GO:0015031	protein transport
GO:0034501	protein localization to kinetochore
GO:0051168	nuclear export
GO:0051170	import into nucleus
GO:0071528	tRNA re-export from nucleus

	Cellular Component
GO:0000776	kinetochore
GO:0005634	nucleus
GO:0005737	cytoplasm
GO:0005816	spindle pole body
GO:0048471	perinuclear region of cytoplasm

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Molecular Function

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Biological Process

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Cellular Component

External links

PDB	RCSB:7cnd, PDBe:7cnd, PDBj:7cnd
PDBsum	7cnd
PubMed	33974430
UniProt	P30822\|XPO1_YEAST Exportin-1 (Gene Name=CRM1)

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